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TAMRA-azide-PEG-biotin

CAT: 0926-XWC41574-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-XWC41574-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1797415-74-7
MDL Number
MFCD28385536
Smiles
C1=CC=C (C (=C1) C2=C (N=CC (=C2) C (F) (F) F) Cl) C (F) (F) F
Molecular Formula
C57H79N11O14S
Molecular Weight
1,174.4 g/mol
Controlled
No

Chemical Information

TAMRA-Azide-PEG-Biotin
CAS Number1797415-74-7
PubChem CID146026259
IUPAC Name4-[[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[3-oxo-3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]propyl]amino]-3-oxopropyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;5-[[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[3-oxo-3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]propyl]amino]-3-oxopropyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
Molecular FormulaC114H158N22O28S2
Molecular Weight2348.7
Topological Polar Surface Area599
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count36
Rotatable Bond Count76
Heavy Atom Count166
Formal Charge0
Complexity4530
SMILES
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)C(=O)NCCC(=O)N(CCC(=O)NCCOCCOCCOCCNC(=O)CCCCC5CC6C(S5)NC(=O)N6)CCOCCOCCOCCN=[N+]=[N-])C(=O)[O-].CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=CC(=C4)C(=O)NCCC(=O)N(CCC(=O)NCCOCCOCCOCCNC(=O)CCCCC5CC6C(S5)NC(=O)N6)CCOCCOCCOCCN=[N+]=[N-])C(=O)[O-]
InChI
InChI=1S/2C57H79N11O14S/c1-66(2)40-10-13-44-48(36-40)82-49-37-41(67(3)4)11-14-45(49)53(44)46-35-39(9-12-43(46)56(73)74)54(72)61-17-15-52(71)68(22-26-79-30-34-81-33-29-78-25-20-62-65-58)21-16-51(70)60-19-24-77-28-32-80-31-27-76-23-18-59-50(69)8-6-5-7-42-38-47-55(83-42)64-57(75)63-47;1-66(2)40-10-13-44-48(36-40)82-49-37-41(67(3)4)11-14-45(49)53(44)43-12-9-39(35-46(43)56(73)74)54(72)61-17-15-52(71)68(22-26-79-30-34-81-33-29-78-25-20-62-65-58)21-16-51(70)60-19-24-77-28-32-80-31-27-76-23-18-59-50(69)8-6-5-7-42-38-47-55(83-42)64-57(75)63-47/h2*9-14,35-37,42,47,55H,5-8,15-34,38H2,1-4H3,(H5-,59,60,61,63,64,69,70,72,73,74,75)
InChIKey
OLNZJSRKGRJBHG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TAMRA-Azide-PEG-Biotin
CAS: 1797415-74-7
CID: 146026259
Formula: C114H158N22O28S2
MW: 2348.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2348.7
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count36
Rotatable Bond Count76
Exact Mass2348.1090897
Monoisotopic Mass2347.1057348
Topological Polar Surface Area599 Ų
Heavy Atom Count166
Formal Charge0
Complexity4530
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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